[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

C11H13NO4 — CID 7568080

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(N)=O)c(O)c1
InChIInChI=1S/C11H13NO4/c1-6-3-4-8(9(13)5-6)11(15)16-7(2)10(12)14/h3-5,7,13H,1-2H3,(H2,12,14)/t7-/m0/s1
InChIKeyJQRCLRWOMOLPTN-ZETCQYMHSA-N
MW223.23 g/mol
LogP0.73
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568080) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID7568080
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(N)=O)c(O)c1
InChIInChI=1S/C11H13NO4/c1-6-3-4-8(9(13)5-6)11(15)16-7(2)10(12)14/h3-5,7,13H,1-2H3,(H2,12,14)/t7-/m0/s1
InChIKeyJQRCLRWOMOLPTN-ZETCQYMHSA-N
XLogP0.73
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550389
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550118
amino 2-hydroxy-4-methylbenzoate
CID 174368722
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 17444915
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (CID 7568080) is [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(N)=O)c(O)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is JQRCLRWOMOLPTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6-3-4-8(9(13)5-6)11(15)16-7(2)10(12)14/h3-5,7,13H,1-2H3,(H2,12,14)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 223.23 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).